N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide

C30H36ClN5O5S2 — CID 59780615

IUPACN-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
InChIInChI=1S/C30H36ClN5O5S2/c1-42(37,38)32-21-24-6-4-23(5-7-24)8-9-25-20-26(10-11-28(25)31)30-27-22-35(43(2,39)40)15-12-29(27)36(33-30)14-3-13-34-16-18-41-19-17-34/h4-7,10-11,20,32H,3,12-19,21-22H2,1-2H3
InChIKeyPTHQCVXHAUVFLM-UHFFFAOYSA-N
MW646.24 g/mol
LogP2.69
Rot. Bonds9

About N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide

N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide (PubChem CID 59780615) has the molecular formula C30H36ClN5O5S2 and a molecular weight of 646.24 g/mol. Its IUPAC name is N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide
PubChem CID59780615
Molecular FormulaC30H36ClN5O5S2
Molecular Weight646.24 g/mol
Exact Mass645.18
IUPAC NameN-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
InChIInChI=1S/C30H36ClN5O5S2/c1-42(37,38)32-21-24-6-4-23(5-7-24)8-9-25-20-26(10-11-28(25)31)30-27-22-35(43(2,39)40)15-12-29(27)36(33-30)14-3-13-34-16-18-41-19-17-34/h4-7,10-11,20,32H,3,12-19,21-22H2,1-2H3
InChIKeyPTHQCVXHAUVFLM-UHFFFAOYSA-N
XLogP2.69
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide (CID 59780615) is N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1.
What is the InChIKey of N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide?
The InChIKey is PTHQCVXHAUVFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O5S2/c1-42(37,38)32-21-24-6-4-23(5-7-24)8-9-25-20-26(10-11-28(25)31)30-27-22-35(43(2,39)40)15-12-29(27)36(33-30)14-3-13-34-16-18-41-19-17-34/h4-7,10-11,20,32H,3,12-19,21-22H2,1-2H3.
What are the key properties of N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide?
N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide has a molecular weight of 646.24 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 59780615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).